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Compound Detail

CHEMBL522087

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COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522087
Phase Preclinical
Structure Type MOL
InChI Key NKVTWYIBTADJGZ-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.24
ALogP
5
HBA
3
HBD
84.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F3N4O3S
MW 410.38
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.51

Activity Summary

IC50 14 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MES-SA/Dx5
CHEMBL613827
 IC50 5.6 5.5833 2520.0 3
A2780
CHEMBL614004
 IC50 5.49 5.48 3235.9 2
Unchecked
CHEMBL612545
 IC50 5.45 5.435 3548.1 2
KB-V1
CHEMBL4296451
 IC50 5.41 5.41 3890.4 2
MES-SA
CHEMBL614343
 IC50 5.24 5.18 5754.4 3
KB 3-1
CHEMBL614590
 IC50 5.21 5.195 6165.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MES-SA/Dx5 IC50 = 2520.0 nM 5.6 Cytotoxicity against human MES-SA/DX5 cells transfected with mCherry fluorescent... 27161177
MES-SA/Dx5 IC50 = 2570.4 nM 5.59 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
MES-SA/Dx5 IC50 = 2780.0 nM 5.56 Cytotoxicity against human MES-SA/DX5 cells assessed as inhibition of cell proli... 27161177
A2780 IC50 = 3235.94 nM 5.49 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
A2780 IC50 = 3390.0 nM 5.47 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... 27161177
Unchecked IC50 = 3548.13 nM 5.45 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
Unchecked IC50 = 3770.0 nM 5.42 Cytotoxicity against human A2780adr cells assessed as inhibition of cell prolife... 27161177
KB-V1 IC50 = 3890.45 nM 5.41 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
KB-V1 IC50 = 3920.0 nM 5.41 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell proliferat... 27161177
MES-SA IC50 = 5754.4 nM 5.24 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 6140.0 nM 5.21 Cytotoxicity against human MES-SA cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 6165.95 nM 5.21 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
KB 3-1 IC50 = 6560.0 nM 5.18 Cytotoxicity against human KB-3-1 cells assessed as inhibition of cell prolifera... 27161177
MES-SA IC50 = 8140.0 nM 5.09 Cytotoxicity against human MES-SA cells transfected with mCherry fluorescent pro... 27161177

Literature References

PubMed DOI Target Context # Activities
27161177 10.1016/j.ejmech.2016.03.078 MES-SA/Dx5 5
27161177 10.1016/j.ejmech.2016.03.078 Unchecked 4
27161177 10.1016/j.ejmech.2016.03.078 MES-SA 3
27161177 10.1016/j.ejmech.2016.03.078 KB 3-1 2
27161177 10.1016/j.ejmech.2016.03.078 KB-V1 2
27161177 10.1016/j.ejmech.2016.03.078 A2780 2
18804379 10.1016/j.bmc.2008.08.050 Mycobacterium tuberculosis 1
18804379 10.1016/j.bmc.2008.08.050 Vero 1

Data from ChEMBL 36 via Core Engine